Molecular Properties | |
SMILES: | CCN1CCN(C2CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1 |
MW: | 547.24 |
Fraction sp3: | 0.43 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 78.01 |
cLogP: | 3.79 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-UNI-3496895b-6
1.000
KAD-UNI-8a629cb0-15
1.000
ALP-UNI-8e43a71e-6
1.000
KAD-UNI-80f122c8-4
1.000
EDG-MED-ba1ac7b9-4
0.789
ALP-POS-2da19ca7-1
0.735
ALP-POS-5bb456a5-10
0.735
EDG-MED-ba1ac7b9-32
0.735
ALP-POS-5bb456a5-9
0.735
KAD-UNI-8a629cb0-33
0.735
ALP-POS-5bb456a5-8
0.723
ALP-POS-5bb456a5-7
0.723
ALP-POS-2da19ca7-2
0.723
EDG-MED-ba1ac7b9-33
0.723
EDG-MED-ba1ac7b9-31
0.717
EDG-MED-ba1ac7b9-25
0.714
ALP-UNI-76695c4f-9
0.706
KAD-UNI-8a629cb0-21
0.706
ALP-POS-67d5babe-4
0.706
ALP-UNI-3496895b-10
0.706
ALP-UNI-8e43a71e-10
0.706
EDJ-MED-d203f206-37
0.704
KAD-UNI-8a629cb0-17
0.703
ALP-UNI-3496895b-9
0.703
ALP-UNI-76695c4f-8
0.703
KAD-UNI-80f122c8-5
0.703
ALP-UNI-8e43a71e-8
0.703
ALP-UNI-3496895b-8
0.703
ALP-UNI-8e43a71e-9
0.703
EDJ-MED-d203f206-43
0.701
EDJ-MED-d203f206-26
0.701
EDJ-MED-d203f206-25
0.697
EDG-MED-ba1ac7b9-5
0.697
EDG-MED-ba1ac7b9-28
0.697
ALP-UNI-3496895b-7
0.692
ALP-UNI-8e43a71e-7
0.692
EDG-MED-ba1ac7b9-7
0.690
ALP-POS-5bb456a5-5
0.686
EDG-MED-ba1ac7b9-14
0.686
ALP-POS-2da19ca7-5
0.686
ALP-POS-5bb456a5-6
0.686
ALP-UNI-76695c4f-10
0.684
EDG-MED-ba1ac7b9-13
0.684
KAD-UNI-8a629cb0-31
0.684
KAD-UNI-8a629cb0-8
0.683
ALP-UNI-76695c4f-5
0.683
EDG-MED-ba1ac7b9-27
0.680
EDJ-MED-d203f206-36
0.678
EDJ-MED-d203f206-40
0.678
EDJ-MED-d203f206-10
0.678
EDJ-MED-d203f206-9
0.675
EDG-MED-ba1ac7b9-15
0.675
ALP-UNI-76695c4f-2
0.675
ALP-POS-2da19ca7-4
0.675
KAD-UNI-8a629cb0-5
0.675
ALP-UNI-8e43a71e-3
0.672
KAD-UNI-80f122c8-2
0.672
ALP-UNI-76695c4f-6
0.672
ALP-UNI-3496895b-3
0.672
KAD-UNI-8a629cb0-10
0.672
EDJ-MED-d203f206-32
0.672
KAD-UNI-8a629cb0-42
0.669
EDJ-MED-d203f206-27
0.669
EDJ-MED-d203f206-35
0.669
EDG-MED-971238d3-10
0.667
MAT-POS-45b13633-4
0.667
RAL-THA-58fba2bc-1
0.667
EDG-MED-ba1ac7b9-2
0.667
ALP-POS-67d5babe-3
0.664
MAT-POS-5d65ec79-2
0.664
MAT-POS-f9802937-6
0.664
MAT-POS-f9802937-5
0.664
EDG-MED-ba1ac7b9-1
0.661
DAR-DIA-ecdbc7dd-13
0.661
ALP-UNI-8e43a71e-11
0.659
ALP-UNI-3496895b-11
0.659
MAT-POS-5d65ec79-1
0.658
MAT-POS-f9802937-3
0.658
MAT-POS-f9802937-4
0.658
MAT-POS-45b13633-5
0.658
KAD-UNI-8a629cb0-7
0.656
ALP-UNI-76695c4f-4
0.656
KAD-UNI-80f122c8-3
0.656
EDJ-MED-d203f206-39
0.656
EDJ-MED-d203f206-33
0.656
EDG-MED-ba1ac7b9-23
0.653
ALP-POS-5bb456a5-3
0.648
ALP-POS-2da19ca7-6
0.648
ALP-POS-5bb456a5-4
0.648
EDG-MED-ba1ac7b9-20
0.648
EDJ-MED-d203f206-38
0.648
EDJ-MED-d203f206-22
0.645
EDJ-MED-d203f206-41
0.645
DAR-DIA-ecdbc7dd-18
0.643
EDJ-MED-d203f206-21
0.643
EDJ-MED-d203f206-19
0.642
EDG-MED-ba1ac7b9-26
0.640
EDG-MED-ba1ac7b9-18
0.635
EDJ-MED-d203f206-30
0.634
DAR-DIA-ecdbc7dd-4
0.634